[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone

C24H22ClN5O3 — CID 57404796

IUPAC[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone
SMILESCc1cc(-c2ccc(C)nc2C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)on1
InChIInChI=1S/C24H22ClN5O3/c1-13-3-5-17(21-9-14(2)28-33-21)22(26-13)23(31)29-8-7-15-11-30(19(15)12-29)24-27-18-10-16(25)4-6-20(18)32-24/h3-6,9-10,15,19H,7-8,11-12H2,1-2H3/t15-,19-/m0/s1
InChIKeyQTGWGYNTLBUGSD-KXBFYZLASA-N
MW463.93 g/mol
LogP4.50
Rot. Bonds3

About [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone

[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone (PubChem CID 57404796) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone
PubChem CID57404796
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone
SMILESCc1cc(-c2ccc(C)nc2C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)on1
InChIInChI=1S/C24H22ClN5O3/c1-13-3-5-17(21-9-14(2)28-33-21)22(26-13)23(31)29-8-7-15-11-30(19(15)12-29)24-27-18-10-16(25)4-6-20(18)32-24/h3-6,9-10,15,19H,7-8,11-12H2,1-2H3/t15-,19-/m0/s1
InChIKeyQTGWGYNTLBUGSD-KXBFYZLASA-N
XLogP4.50
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone?
The IUPAC name of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone (CID 57404796) is [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone is Cc1cc(-c2ccc(C)nc2C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)on1.
What is the InChIKey of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone?
The InChIKey is QTGWGYNTLBUGSD-KXBFYZLASA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-13-3-5-17(21-9-14(2)28-33-21)22(26-13)23(31)29-8-7-15-11-30(19(15)12-29)24-27-18-10-16(25)4-6-20(18)32-24/h3-6,9-10,15,19H,7-8,11-12H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone?
[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone has a molecular weight of 463.93 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 57404796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).